GENERAL INFO

Title: 000187011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.293897686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0651 3.9209 -0.9917 6.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3961 -96.1531 -85.6526 7.0841 3.3400 1.0358

JOB |

Energies

Energy Value Units
SCF Done: -653.293905124 Eh
Zero-point correction 0.315324 Eh
Thermal correction to Energy 0.332882 Eh
Thermal correction to Enthalpy 0.333827 Eh
Thermal correction to Gibbs Free Energy 0.268022 Eh
Sum of electronic and zero-point Energies -652.978581 Eh
Sum of electronic and thermal Energies -652.961023 Eh
Sum of electronic and thermal Enthalpies -652.960078 Eh
Sum of electronic and thermal Free Energies -653.025884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3727 -3.2579 1.5905 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5621 -94.8181 -87.5700 -8.0209 -1.7507 3.5613

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